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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

Other names
1-Butene, 4-chloro-; 4-chlorobut-1-ene;
INChI
InChI=1/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   180  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  164 
Heat Capacity (Cp) Heat capacity  164 
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  150  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  142 
Quadrupole quadrupole  139 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1